(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide

C18H14BrN3OS — CID 57399566

IUPAC(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C18H14BrN3OS/c1-12-2-4-13(5-3-12)6-11-16(23)20-18-22-21-17(24-18)14-7-9-15(19)10-8-14/h2-11H,1H3,(H,20,22,23)/b11-6+
InChIKeyXKZFKWOFWQUFFE-IZZDOVSWSA-N
MW400.30 g/mol
LogP4.93
Rot. Bonds4

About (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide

(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 57399566) has the molecular formula C18H14BrN3OS and a molecular weight of 400.30 g/mol. Its IUPAC name is (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID57399566
Molecular FormulaC18H14BrN3OS
Molecular Weight400.30 g/mol
Exact Mass399.00
IUPAC Name(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C18H14BrN3OS/c1-12-2-4-13(5-3-12)6-11-16(23)20-18-22-21-17(24-18)14-7-9-15(19)10-8-14/h2-11H,1H3,(H,20,22,23)/b11-6+
InChIKeyXKZFKWOFWQUFFE-IZZDOVSWSA-N
XLogP4.93
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide (CID 57399566) is (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1.
What is the InChIKey of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is XKZFKWOFWQUFFE-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H14BrN3OS/c1-12-2-4-13(5-3-12)6-11-16(23)20-18-22-21-17(24-18)14-7-9-15(19)10-8-14/h2-11H,1H3,(H,20,22,23)/b11-6+.
What are the key properties of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 400.30 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 57399566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).